5-bromo-4-methyl-1H-pyrrole-2-carbaldehyde

C6H6BrNO — CID 15694079

IUPAC5-bromo-4-methyl-1H-pyrrole-2-carbaldehyde
SMILESCc1cc(C=O)[nH]c1Br
InChIInChI=1S/C6H6BrNO/c1-4-2-5(3-9)8-6(4)7/h2-3,8H,1H3
InChIKeyYZWFTBKFIGLYFS-UHFFFAOYSA-N
MW188.02 g/mol
LogP1.90
Rot. Bonds1

About 5-bromo-4-methyl-1H-pyrrole-2-carbaldehyde

5-bromo-4-methyl-1H-pyrrole-2-carbaldehyde (PubChem CID 15694079) has the molecular formula C6H6BrNO and a molecular weight of 188.02 g/mol. Its IUPAC name is 5-bromo-4-methyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-bromo-4-methyl-1H-pyrrole-2-carbaldehyde
PubChem CID15694079
Molecular FormulaC6H6BrNO
Molecular Weight188.02 g/mol
Exact Mass186.96
IUPAC Name5-bromo-4-methyl-1H-pyrrole-2-carbaldehyde
SMILESCc1cc(C=O)[nH]c1Br
InChIInChI=1S/C6H6BrNO/c1-4-2-5(3-9)8-6(4)7/h2-3,8H,1H3
InChIKeyYZWFTBKFIGLYFS-UHFFFAOYSA-N
XLogP1.90
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.02
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-bromo-4-methyl-1H-pyrrole-2-carbaldehyde (CID 15694079) is 5-bromo-4-methyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-bromo-4-methyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-bromo-4-methyl-1H-pyrrole-2-carbaldehyde is Cc1cc(C=O)[nH]c1Br.
What is the InChIKey of 5-bromo-4-methyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is YZWFTBKFIGLYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO/c1-4-2-5(3-9)8-6(4)7/h2-3,8H,1H3.
What are the key properties of 5-bromo-4-methyl-1H-pyrrole-2-carbaldehyde?
5-bromo-4-methyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 188.02 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 15694079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).